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Chemical ID: 6702004

Chemical ID:

6702004

Name [?]:

4-[(6-methoxy-2-methyl-1H-quinolin-4-yl)amino]phenol

SMILES [?]:

Cc1cc(c2cc(ccc2[nH+]1)OC)Nc3ccc(cc3)O

InChi [?]:

InChI=1/C17H16N2O2/c1-11-9-17(19-12-3-5-13(20)6-4-12)15-10-14(21-2)7-8-16(15)18-11/h3-10,20H,1-2H3,(H,18,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,13,16,20,17,19,8,9,3,6,2,15,18,7,5,10,4,11,14,21,12/E:(3,4)(5,6)/rA:21nCCCCCCCCCCN+OCNCCCCCCO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s7;s12;s4;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₂O₂₊
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.7057
Area:	471.408
Solvation:	-34.4909
Coulombic:	-25.5637

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	281.329
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.16
LogP (Chemaxon):	3.02

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value